Skip to content

boltzmann

esta.general.boltzmann

Find Boltzman distribution of the states based on their energies

boltzmann_dist_(energies, temp=None)

energies in kcal mol-1 temp in K; if none then room temp = 298 K

boltzmann_dist(energies, temp=None)

Parameters:

  • energies (array) –

    energis in kjmol-1

  • temp (scalar, default: None ) –

    temperature in K Default values is room temp = 298 K

Returns:

  • conc ( array ) –

    concentration or distribution of energy states

  • .. note:: –

    units conversion from JK-1 to kcal mol-1 for the 1/k factor in exponetial:

    (1) JK-1 → (1/1000) KJ K-1 → (1/1000 * avogadro_number) kJ K-1 mol-1 cf.kb/1000 * 1/cf.calorie2joule * cf.N_A ← kcal mol-1

boltzmann_factor(energies, temp=None)

Parameters:

  • energies (array) –

    energis in kjmol-1

  • temp (scalar, default: None ) –

    temperature in K Default values is room temp = 298 K

Returns:

  • conc ( array ) –

    boltzmann factor from the boltzmann distribution

  • .. note:: –

    units conversion from JK-1 to kcal mol-1 for the 1/k factor in exponetial:

    (1) JK-1 → (1/1000) KJ K-1 → (1/1000 * avogadro_number) kJ K-1 mol-1 cf.kb/1000 * 1/cf.calorie2joule * cf.N_A ← kcal mol-1